data_30680 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sleeping Beauty transposase PAI subdomain mutant - H19Y ; _BMRB_accession_number 30680 _BMRB_flat_file_name bmr30680.str _Entry_type original _Submission_date 2019-10-24 _Accession_date 2019-10-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nesmelova I. V. . 2 Leighton G. O. . 3 Yan C. . . 4 Lustig J. . . 5 Corona R. I. . 6 Guo J. T. . 7 Ivics Z. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 300 "13C chemical shifts" 143 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-23 original BMRB . stop_ _Original_release_date 2019-11-25 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; H19Y mutation in the primary DNA-recognition subdomain of the Sleeping Beauty transposase improves structural stability, transposon DNA-binding and transposition ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nesmelova I. V. . 2 Leighton G. O. . 3 Yan C. . . 4 Lustig J. . . 5 Corona R. I. . 6 Guo J. T. . 7 Ivics Z. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BAH domain-containing protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 6389.402 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; ASMGKSKEISQDLRKRIVDL YKSGSSLGAISKRLAVPRSS VQTIVRKYKHHGTTQHH ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 SER 3 MET 4 GLY 5 LYS 6 SER 7 LYS 8 GLU 9 ILE 10 SER 11 GLN 12 ASP 13 LEU 14 ARG 15 LYS 16 ARG 17 ILE 18 VAL 19 ASP 20 LEU 21 TYR 22 LYS 23 SER 24 GLY 25 SER 26 SER 27 LEU 28 GLY 29 ALA 30 ILE 31 SER 32 LYS 33 ARG 34 LEU 35 ALA 36 VAL 37 PRO 38 ARG 39 SER 40 SER 41 VAL 42 GLN 43 THR 44 ILE 45 VAL 46 ARG 47 LYS 48 TYR 49 LYS 50 HIS 51 HIS 52 GLY 53 THR 54 THR 55 GLN 56 HIS 57 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Rainbow trout' 8022 Eukaryota Metazoa Oncorhynchus mykiss GSONMT00045019001 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-13C; U-15N] pai subdomain mutant, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 25 . mM pH 5 . pH pressure 1 . atm temperature 278 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 25 . mM pH 5 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 4.249 0.020 1 2 1 1 ALA HB H 1.330 0.020 1 3 1 1 ALA CB C 18.564 0.3 1 4 4 4 GLY H H 8.692 0.020 1 5 4 4 GLY HA2 H 4.031 0.020 1 6 4 4 GLY HA3 H 4.031 0.020 1 7 4 4 GLY N N 111.227 0.3 1 8 5 5 LYS H H 8.758 0.020 1 9 5 5 LYS HA H 4.335 0.020 1 10 5 5 LYS HB2 H 1.820 0.020 1 11 5 5 LYS HB3 H 1.820 0.020 1 12 5 5 LYS HG2 H 1.420 0.020 1 13 5 5 LYS HG3 H 1.420 0.020 1 14 5 5 LYS CA C 56.113 0.3 1 15 5 5 LYS CB C 33.357 0.3 1 16 5 5 LYS N N 121.037 0.3 1 17 6 6 SER H H 8.645 0.020 1 18 6 6 SER HA H 4.372 0.020 1 19 6 6 SER HB2 H 3.822 0.020 1 20 6 6 SER HB3 H 3.822 0.020 1 21 6 6 SER CA C 58.279 0.3 1 22 6 6 SER CB C 63.823 0.3 1 23 6 6 SER N N 118.325 0.3 1 24 7 7 LYS H H 8.609 0.020 1 25 7 7 LYS HA H 4.345 0.020 1 26 7 7 LYS HB2 H 1.791 0.020 1 27 7 7 LYS HB3 H 1.791 0.020 1 28 7 7 LYS HG2 H 1.700 0.020 1 29 7 7 LYS HG3 H 1.700 0.020 1 30 7 7 LYS CA C 56.594 0.3 1 31 7 7 LYS CB C 32.876 0.3 1 32 7 7 LYS CG C 28.886 0.3 1 33 7 7 LYS N N 124.270 0.3 1 34 8 8 GLU H H 8.448 0.020 1 35 8 8 GLU HA H 4.342 0.020 1 36 8 8 GLU HB2 H 1.983 0.020 1 37 8 8 GLU HB3 H 1.983 0.020 1 38 8 8 GLU HG2 H 2.245 0.020 2 39 8 8 GLU HG3 H 2.189 0.020 2 40 8 8 GLU CA C 56.267 0.3 1 41 8 8 GLU CB C 30.178 0.3 1 42 8 8 GLU CG C 35.811 0.3 1 43 8 8 GLU N N 123.213 0.3 1 44 9 9 ILE H H 8.435 0.020 1 45 9 9 ILE HA H 4.083 0.020 1 46 9 9 ILE HB H 1.912 0.020 1 47 9 9 ILE HG2 H 0.889 0.020 1 48 9 9 ILE HD1 H 0.814 0.020 1 49 9 9 ILE CG2 C 17.424 0.3 1 50 9 9 ILE CD1 C 12.530 0.3 1 51 9 9 ILE N N 125.625 0.3 1 52 10 10 SER H H 8.504 0.020 1 53 10 10 SER HA H 4.428 0.020 1 54 10 10 SER HB2 H 3.872 0.020 1 55 10 10 SER HB3 H 3.872 0.020 1 56 10 10 SER CA C 57.694 0.3 1 57 10 10 SER CB C 64.417 0.3 1 58 10 10 SER N N 124.248 0.3 1 59 11 11 GLN H H 9.095 0.020 1 60 11 11 GLN HA H 3.964 0.020 1 61 11 11 GLN HB2 H 2.089 0.020 1 62 11 11 GLN HB3 H 2.089 0.020 1 63 11 11 GLN HG2 H 2.457 0.020 2 64 11 11 GLN HG3 H 2.439 0.020 2 65 11 11 GLN HE21 H 7.712 0.020 1 66 11 11 GLN HE22 H 6.983 0.020 1 67 11 11 GLN CA C 59.044 0.3 1 68 11 11 GLN CB C 28.388 0.3 1 69 11 11 GLN CG C 33.469 0.3 1 70 11 11 GLN N N 121.388 0.3 1 71 11 11 GLN NE2 N 113.024 0.3 1 72 12 12 ASP H H 8.526 0.020 1 73 12 12 ASP HA H 4.525 0.020 1 74 12 12 ASP HB2 H 2.595 0.020 2 75 12 12 ASP HB3 H 2.555 0.020 2 76 12 12 ASP CA C 57.092 0.3 1 77 12 12 ASP CB C 41.411 0.3 1 78 12 12 ASP N N 118.523 0.3 1 79 13 13 LEU H H 7.756 0.020 1 80 13 13 LEU HA H 4.077 0.020 1 81 13 13 LEU HB2 H 1.696 0.020 1 82 13 13 LEU HB3 H 1.696 0.020 1 83 13 13 LEU HG H 1.555 0.020 1 84 13 13 LEU HD1 H 0.924 0.020 2 85 13 13 LEU HD2 H 0.981 0.020 2 86 13 13 LEU CA C 56.967 0.3 1 87 13 13 LEU CB C 42.065 0.3 1 88 13 13 LEU CD1 C 25.033 0.3 1 89 13 13 LEU CD2 C 24.180 0.3 1 90 13 13 LEU N N 122.336 0.3 1 91 14 14 ARG H H 8.425 0.020 1 92 14 14 ARG HA H 3.698 0.020 1 93 14 14 ARG HB2 H 1.911 0.020 1 94 14 14 ARG HB3 H 1.911 0.020 1 95 14 14 ARG HG2 H 1.801 0.020 1 96 14 14 ARG HG3 H 1.801 0.020 1 97 14 14 ARG HD2 H 3.119 0.020 1 98 14 14 ARG HD3 H 3.119 0.020 1 99 14 14 ARG CA C 60.617 0.3 1 100 14 14 ARG CB C 29.902 0.3 1 101 14 14 ARG CD C 41.879 0.3 1 102 14 14 ARG N N 119.375 0.3 1 103 15 15 LYS H H 7.762 0.020 1 104 15 15 LYS HA H 3.929 0.020 1 105 15 15 LYS HB2 H 1.824 0.020 1 106 15 15 LYS HB3 H 1.824 0.020 1 107 15 15 LYS HD2 H 1.280 0.020 1 108 15 15 LYS HD3 H 1.280 0.020 1 109 15 15 LYS HE2 H 3.149 0.020 1 110 15 15 LYS HE3 H 3.149 0.020 1 111 15 15 LYS CA C 59.686 0.3 1 112 15 15 LYS CB C 31.674 0.3 1 113 15 15 LYS N N 117.838 0.3 1 114 16 16 ARG H H 7.687 0.020 1 115 16 16 ARG HA H 4.063 0.020 1 116 16 16 ARG HB2 H 1.987 0.020 1 117 16 16 ARG HB3 H 1.987 0.020 1 118 16 16 ARG HG2 H 1.695 0.020 1 119 16 16 ARG HG3 H 1.695 0.020 1 120 16 16 ARG HD2 H 3.165 0.020 1 121 16 16 ARG HD3 H 3.165 0.020 1 122 16 16 ARG CA C 59.227 0.3 1 123 16 16 ARG CB C 30.820 0.3 1 124 16 16 ARG N N 118.550 0.3 1 125 17 17 ILE H H 8.315 0.020 1 126 17 17 ILE HA H 3.372 0.020 1 127 17 17 ILE HB H 2.015 0.020 1 128 17 17 ILE HG12 H 0.878 0.020 1 129 17 17 ILE HG2 H 0.795 0.020 1 130 17 17 ILE HD1 H 0.719 0.020 1 131 17 17 ILE CA C 66.086 0.3 1 132 17 17 ILE CB C 38.488 0.3 1 133 17 17 ILE CG2 C 17.424 0.3 1 134 17 17 ILE CD1 C 14.832 0.3 1 135 17 17 ILE N N 119.237 0.3 1 136 18 18 VAL H H 7.764 0.020 1 137 18 18 VAL HA H 3.225 0.020 1 138 18 18 VAL HB H 1.920 0.020 1 139 18 18 VAL HG1 H 0.734 0.020 2 140 18 18 VAL HG2 H 0.425 0.020 2 141 18 18 VAL CA C 67.051 0.3 1 142 18 18 VAL CB C 30.875 0.3 1 143 18 18 VAL CG1 C 21.654 0.3 1 144 18 18 VAL CG2 C 20.898 0.3 1 145 18 18 VAL N N 119.105 0.3 1 146 19 19 ASP H H 8.625 0.020 1 147 19 19 ASP HA H 4.471 0.020 1 148 19 19 ASP HB2 H 2.730 0.020 2 149 19 19 ASP HB3 H 2.550 0.020 2 150 19 19 ASP CA C 57.127 0.3 1 151 19 19 ASP CB C 40.311 0.3 1 152 19 19 ASP N N 120.318 0.3 1 153 20 20 LEU H H 8.158 0.020 1 154 20 20 LEU HA H 4.135 0.020 1 155 20 20 LEU HB2 H 1.957 0.020 2 156 20 20 LEU HB3 H 1.926 0.020 2 157 20 20 LEU HG H 1.279 0.020 1 158 20 20 LEU HD1 H 0.900 0.020 2 159 20 20 LEU HD2 H 0.799 0.020 2 160 20 20 LEU CA C 57.477 0.3 1 161 20 20 LEU CB C 42.787 0.3 1 162 20 20 LEU CD2 C 22.351 0.3 1 163 20 20 LEU N N 120.485 0.3 1 164 21 21 TYR H H 8.590 0.020 1 165 21 21 TYR HA H 4.266 0.020 1 166 21 21 TYR HB2 H 3.019 0.020 2 167 21 21 TYR HB3 H 2.863 0.020 2 168 21 21 TYR HD1 H 6.891 0.020 1 169 21 21 TYR HD2 H 6.891 0.020 1 170 21 21 TYR HE1 H 6.798 0.020 1 171 21 21 TYR HE2 H 6.798 0.020 1 172 21 21 TYR CA C 61.185 0.3 1 173 21 21 TYR CB C 38.866 0.3 1 174 21 21 TYR N N 123.434 0.3 1 175 22 22 LYS H H 9.116 0.020 1 176 22 22 LYS HA H 3.768 0.020 1 177 22 22 LYS HB2 H 1.929 0.020 1 178 22 22 LYS HB3 H 1.929 0.020 1 179 22 22 LYS HG2 H 1.630 0.020 1 180 22 22 LYS HG3 H 1.630 0.020 1 181 22 22 LYS HD2 H 1.422 0.020 1 182 22 22 LYS HD3 H 1.422 0.020 1 183 22 22 LYS HE2 H 3.155 0.020 1 184 22 22 LYS HE3 H 3.155 0.020 1 185 22 22 LYS CA C 59.500 0.3 1 186 22 22 LYS CB C 32.475 0.3 1 187 22 22 LYS CG C 27.816 0.3 1 188 22 22 LYS CD C 28.934 0.3 1 189 22 22 LYS N N 121.422 0.3 1 190 23 23 SER H H 7.544 0.020 1 191 23 23 SER HA H 4.447 0.020 1 192 23 23 SER HB2 H 4.129 0.020 2 193 23 23 SER HB3 H 3.830 0.020 2 194 23 23 SER CA C 58.468 0.3 1 195 23 23 SER CB C 64.003 0.3 1 196 23 23 SER N N 111.469 0.3 1 197 24 24 GLY H H 7.524 0.020 1 198 24 24 GLY HA2 H 4.332 0.020 2 199 24 24 GLY HA3 H 3.551 0.020 2 200 24 24 GLY CA C 45.214 0.3 1 201 24 24 GLY N N 108.170 0.3 1 202 25 25 SER H H 7.830 0.020 1 203 25 25 SER HA H 4.395 0.020 1 204 25 25 SER HB2 H 3.630 0.020 2 205 25 25 SER HB3 H 3.401 0.020 2 206 25 25 SER CA C 59.515 0.3 1 207 25 25 SER CB C 64.513 0.3 1 208 25 25 SER N N 117.882 0.3 1 209 26 26 SER H H 8.699 0.020 1 210 26 26 SER HA H 4.277 0.020 1 211 26 26 SER HB2 H 4.350 0.020 1 212 26 26 SER HB3 H 4.350 0.020 1 213 26 26 SER CA C 57.471 0.3 1 214 26 26 SER CB C 63.539 0.3 1 215 26 26 SER N N 120.586 0.3 1 216 27 27 LEU H H 8.966 0.020 1 217 27 27 LEU HA H 3.866 0.020 1 218 27 27 LEU HB2 H 1.866 0.020 2 219 27 27 LEU HB3 H 1.276 0.020 2 220 27 27 LEU HG H 1.485 0.020 1 221 27 27 LEU HD1 H 0.818 0.020 1 222 27 27 LEU HD2 H 0.818 0.020 1 223 27 27 LEU CA C 59.269 0.3 1 224 27 27 LEU CB C 41.361 0.3 1 225 27 27 LEU CG C 27.006 0.3 1 226 27 27 LEU CD1 C 25.724 0.3 1 227 27 27 LEU CD2 C 24.952 0.3 1 228 27 27 LEU N N 119.317 0.3 1 229 28 28 GLY H H 9.127 0.020 1 230 28 28 GLY HA2 H 4.020 0.020 2 231 28 28 GLY HA3 H 3.650 0.020 2 232 28 28 GLY CA C 46.727 0.3 1 233 28 28 GLY N N 106.692 0.3 1 234 29 29 ALA H H 8.039 0.020 1 235 29 29 ALA HA H 4.138 0.020 1 236 29 29 ALA HB H 1.515 0.020 1 237 29 29 ALA CA C 55.016 0.3 1 238 29 29 ALA CB C 18.795 0.3 1 239 29 29 ALA N N 126.427 0.3 1 240 30 30 ILE H H 8.444 0.020 1 241 30 30 ILE HA H 3.692 0.020 1 242 30 30 ILE HB H 1.891 0.020 1 243 30 30 ILE HG2 H 0.852 0.020 1 244 30 30 ILE HD1 H 0.756 0.020 1 245 30 30 ILE CA C 65.880 0.3 1 246 30 30 ILE CB C 38.832 0.3 1 247 30 30 ILE CG2 C 17.871 0.3 1 248 30 30 ILE CD1 C 13.262 0.3 1 249 30 30 ILE N N 120.206 0.3 1 250 31 31 SER H H 7.947 0.020 1 251 31 31 SER HA H 4.218 0.020 1 252 31 31 SER HB2 H 4.051 0.020 2 253 31 31 SER HB3 H 3.902 0.020 2 254 31 31 SER CA C 60.617 0.3 1 255 31 31 SER CB C 64.003 0.3 1 256 31 31 SER N N 112.454 0.3 1 257 32 32 LYS H H 7.864 0.020 1 258 32 32 LYS HA H 4.063 0.020 1 259 32 32 LYS HB2 H 1.865 0.020 1 260 32 32 LYS HB3 H 1.865 0.020 1 261 32 32 LYS HG2 H 1.764 0.020 1 262 32 32 LYS HG3 H 1.764 0.020 1 263 32 32 LYS HD2 H 1.655 0.020 1 264 32 32 LYS HD3 H 1.655 0.020 1 265 32 32 LYS HE2 H 3.138 0.020 1 266 32 32 LYS HE3 H 3.138 0.020 1 267 32 32 LYS CA C 58.768 0.3 1 268 32 32 LYS CB C 32.748 0.3 1 269 32 32 LYS N N 118.236 0.3 1 270 33 33 ARG H H 8.257 0.020 1 271 33 33 ARG HA H 4.050 0.020 1 272 33 33 ARG HB2 H 1.782 0.020 1 273 33 33 ARG HB3 H 1.782 0.020 1 274 33 33 ARG HG2 H 1.668 0.020 1 275 33 33 ARG HG3 H 1.668 0.020 1 276 33 33 ARG HD2 H 3.155 0.020 1 277 33 33 ARG HD3 H 3.155 0.020 1 278 33 33 ARG CA C 58.119 0.3 1 279 33 33 ARG CB C 31.032 0.3 1 280 33 33 ARG CG C 26.943 0.3 1 281 33 33 ARG CD C 43.069 0.3 1 282 33 33 ARG N N 119.175 0.3 1 283 34 34 LEU H H 8.080 0.020 1 284 34 34 LEU HA H 4.355 0.020 1 285 34 34 LEU HB2 H 1.559 0.020 1 286 34 34 LEU HB3 H 1.559 0.020 1 287 34 34 LEU HG H 1.144 0.020 1 288 34 34 LEU HD1 H 0.708 0.020 2 289 34 34 LEU HD2 H 0.731 0.020 2 290 34 34 LEU CA C 53.790 0.3 1 291 34 34 LEU CB C 41.968 0.3 1 292 34 34 LEU CD1 C 27.223 0.3 1 293 34 34 LEU CD2 C 23.093 0.3 1 294 34 34 LEU N N 113.765 0.3 1 295 35 35 ALA H H 7.683 0.020 1 296 35 35 ALA HA H 4.049 0.020 1 297 35 35 ALA HB H 1.368 0.020 1 298 35 35 ALA CA C 52.402 0.3 1 299 35 35 ALA CB C 16.631 0.3 1 300 35 35 ALA N N 122.186 0.3 1 301 36 36 VAL H H 7.626 0.020 1 302 36 36 VAL HA H 4.763 0.020 1 303 36 36 VAL HB H 1.696 0.020 1 304 36 36 VAL HG1 H 0.932 0.020 2 305 36 36 VAL HG2 H 0.785 0.020 2 306 36 36 VAL CA C 57.251 0.3 1 307 36 36 VAL CB C 35.547 0.3 1 308 36 36 VAL CG1 C 21.379 0.3 1 309 36 36 VAL CG2 C 20.347 0.3 1 310 36 36 VAL N N 115.146 0.3 1 311 37 37 PRO HA H 4.363 0.020 1 312 37 37 PRO HB2 H 1.997 0.020 2 313 37 37 PRO HB3 H 1.925 0.020 2 314 37 37 PRO HG2 H 2.092 0.020 2 315 37 37 PRO HG3 H 1.982 0.020 2 316 37 37 PRO HD2 H 3.920 0.020 2 317 37 37 PRO HD3 H 3.555 0.020 2 318 37 37 PRO CB C 32.882 0.3 1 319 37 37 PRO CG C 27.303 0.3 1 320 37 37 PRO CD C 50.997 0.3 1 321 38 38 ARG H H 9.276 0.020 1 322 38 38 ARG HA H 3.767 0.020 1 323 38 38 ARG HB2 H 1.861 0.020 1 324 38 38 ARG HB3 H 1.861 0.020 1 325 38 38 ARG HG2 H 1.689 0.020 1 326 38 38 ARG HG3 H 1.689 0.020 1 327 38 38 ARG HD2 H 3.135 0.020 1 328 38 38 ARG HD3 H 3.135 0.020 1 329 38 38 ARG CA C 60.222 0.3 1 330 38 38 ARG CB C 30.674 0.3 1 331 38 38 ARG CD C 43.119 0.3 1 332 38 38 ARG N N 127.430 0.3 1 333 39 39 SER H H 8.957 0.020 1 334 39 39 SER HA H 4.130 0.020 1 335 39 39 SER HB2 H 3.890 0.020 1 336 39 39 SER HB3 H 3.890 0.020 1 337 39 39 SER CA C 60.514 0.3 1 338 39 39 SER CB C 61.986 0.3 1 339 39 39 SER N N 112.851 0.3 1 340 40 40 SER H H 7.202 0.020 1 341 40 40 SER HA H 4.447 0.020 1 342 40 40 SER HB2 H 3.979 0.020 2 343 40 40 SER HB3 H 3.834 0.020 2 344 40 40 SER CA C 60.188 0.3 1 345 40 40 SER CB C 63.745 0.3 1 346 40 40 SER N N 119.089 0.3 1 347 41 41 VAL H H 7.633 0.020 1 348 41 41 VAL HA H 3.331 0.020 1 349 41 41 VAL HB H 2.265 0.020 1 350 41 41 VAL HG1 H 0.866 0.020 1 351 41 41 VAL HG2 H 0.866 0.020 1 352 41 41 VAL CA C 67.157 0.3 1 353 41 41 VAL CB C 34.650 0.3 1 354 41 41 VAL CG1 C 20.519 0.3 1 355 41 41 VAL CG2 C 19.556 0.3 1 356 41 41 VAL N N 121.914 0.3 1 357 42 42 GLN H H 8.666 0.020 1 358 42 42 GLN HA H 3.781 0.020 1 359 42 42 GLN HB2 H 2.076 0.020 1 360 42 42 GLN HB3 H 2.076 0.020 1 361 42 42 GLN HG2 H 2.274 0.020 2 362 42 42 GLN HG3 H 2.260 0.020 2 363 42 42 GLN HE21 H 7.542 0.020 1 364 42 42 GLN HE22 H 7.019 0.020 1 365 42 42 GLN CA C 59.362 0.3 1 366 42 42 GLN CB C 29.184 0.3 1 367 42 42 GLN CG C 33.601 0.3 1 368 42 42 GLN N N 117.211 0.3 1 369 42 42 GLN NE2 N 112.418 0.3 1 370 43 43 THR H H 7.819 0.020 1 371 43 43 THR HA H 4.049 0.020 1 372 43 43 THR HB H 3.845 0.020 1 373 43 43 THR HG2 H 1.233 0.020 1 374 43 43 THR CA C 64.573 0.3 1 375 43 43 THR CB C 67.116 0.3 1 376 43 43 THR CG2 C 21.847 0.3 1 377 43 43 THR N N 116.246 0.3 1 378 44 44 ILE H H 7.711 0.020 1 379 44 44 ILE HA H 3.660 0.020 1 380 44 44 ILE HB H 1.840 0.020 1 381 44 44 ILE HG12 H 1.683 0.020 2 382 44 44 ILE HG13 H 1.410 0.020 2 383 44 44 ILE HG2 H 0.836 0.020 1 384 44 44 ILE HD1 H 0.756 0.020 1 385 44 44 ILE CA C 64.088 0.3 1 386 44 44 ILE CB C 38.144 0.3 1 387 44 44 ILE CG1 C 27.686 0.3 1 388 44 44 ILE CG2 C 17.768 0.3 1 389 44 44 ILE CD1 C 12.299 0.3 1 390 44 44 ILE N N 122.280 0.3 1 391 45 45 VAL H H 8.325 0.020 1 392 45 45 VAL HA H 3.442 0.020 1 393 45 45 VAL HB H 1.783 0.020 1 394 45 45 VAL HG1 H 0.457 0.020 2 395 45 45 VAL HG2 H 0.237 0.020 2 396 45 45 VAL CA C 65.948 0.3 1 397 45 45 VAL CB C 30.380 0.3 1 398 45 45 VAL CG1 C 21.826 0.3 1 399 45 45 VAL CG2 C 20.072 0.3 1 400 45 45 VAL N N 118.962 0.3 1 401 46 46 ARG H H 8.121 0.020 1 402 46 46 ARG HA H 3.944 0.020 1 403 46 46 ARG HB2 H 1.918 0.020 1 404 46 46 ARG HB3 H 1.918 0.020 1 405 46 46 ARG HG2 H 1.692 0.020 1 406 46 46 ARG HG3 H 1.692 0.020 1 407 46 46 ARG HD2 H 3.054 0.020 1 408 46 46 ARG HD3 H 3.054 0.020 1 409 46 46 ARG CA C 59.243 0.3 1 410 46 46 ARG CB C 30.147 0.3 1 411 46 46 ARG CD C 43.087 0.3 1 412 46 46 ARG N N 119.977 0.3 1 413 47 47 LYS H H 7.883 0.020 1 414 47 47 LYS HA H 4.128 0.020 1 415 47 47 LYS HB2 H 1.867 0.020 1 416 47 47 LYS HB3 H 1.867 0.020 1 417 47 47 LYS CA C 58.598 0.3 1 418 47 47 LYS CB C 32.637 0.3 1 419 47 47 LYS N N 118.110 0.3 1 420 48 48 TYR H H 7.838 0.020 1 421 48 48 TYR HA H 4.299 0.020 1 422 48 48 TYR HB2 H 3.143 0.020 2 423 48 48 TYR HB3 H 3.090 0.020 2 424 48 48 TYR HD1 H 7.094 0.020 1 425 48 48 TYR HD2 H 7.094 0.020 1 426 48 48 TYR HE1 H 6.838 0.020 1 427 48 48 TYR HE2 H 6.838 0.020 1 428 48 48 TYR CA C 59.895 0.3 1 429 48 48 TYR CB C 38.522 0.3 1 430 48 48 TYR N N 120.056 0.3 1 431 49 49 LYS H H 8.178 0.020 1 432 49 49 LYS HA H 3.861 0.020 1 433 49 49 LYS HB2 H 1.878 0.020 1 434 49 49 LYS HB3 H 1.878 0.020 1 435 49 49 LYS HG2 H 1.349 0.020 1 436 49 49 LYS HG3 H 1.349 0.020 1 437 49 49 LYS HD2 H 1.660 0.020 1 438 49 49 LYS HD3 H 1.660 0.020 1 439 49 49 LYS CA C 58.149 0.3 1 440 49 49 LYS CB C 31.949 0.3 1 441 49 49 LYS CG C 24.755 0.3 1 442 49 49 LYS CD C 29.389 0.3 1 443 49 49 LYS N N 119.925 0.3 1 444 50 50 HIS H H 8.154 0.020 1 445 50 50 HIS HA H 4.611 0.020 1 446 50 50 HIS HB2 H 3.004 0.020 1 447 50 50 HIS HB3 H 3.004 0.020 1 448 50 50 HIS CA C 55.415 0.3 1 449 50 50 HIS CB C 29.891 0.3 1 450 50 50 HIS N N 116.746 0.3 1 451 51 51 HIS H H 8.572 0.020 1 452 51 51 HIS HA H 4.662 0.020 1 453 51 51 HIS HB2 H 3.252 0.020 1 454 51 51 HIS HB3 H 3.252 0.020 1 455 51 51 HIS CA C 55.062 0.3 1 456 51 51 HIS CB C 29.719 0.3 1 457 51 51 HIS N N 120.551 0.3 1 458 52 52 GLY H H 8.469 0.020 1 459 52 52 GLY HA2 H 4.016 0.020 1 460 52 52 GLY HA3 H 4.016 0.020 1 461 52 52 GLY CA C 45.352 0.3 1 462 52 52 GLY N N 110.066 0.3 1 463 53 53 THR H H 8.157 0.020 1 464 53 53 THR HA H 4.418 0.020 1 465 53 53 THR HB H 4.243 0.020 1 466 53 53 THR HG2 H 1.169 0.020 1 467 53 53 THR CA C 61.431 0.3 1 468 53 53 THR CB C 70.370 0.3 1 469 53 53 THR CG2 C 21.253 0.3 1 470 53 53 THR N N 113.554 0.3 1 471 54 54 THR H H 8.306 0.020 1 472 54 54 THR HA H 4.271 0.020 1 473 54 54 THR HB H 4.137 0.020 1 474 54 54 THR HG2 H 1.099 0.020 1 475 54 54 THR CA C 61.693 0.3 1 476 54 54 THR CB C 70.125 0.3 1 477 54 54 THR CG2 C 21.402 0.3 1 478 54 54 THR N N 116.777 0.3 1 479 55 55 GLN H H 8.452 0.020 1 480 55 55 GLN HA H 4.218 0.020 1 481 55 55 GLN HB2 H 1.864 0.020 1 482 55 55 GLN HB3 H 1.864 0.020 1 483 55 55 GLN HG2 H 2.230 0.020 1 484 55 55 GLN HG3 H 2.230 0.020 1 485 55 55 GLN HE21 H 7.550 0.020 1 486 55 55 GLN HE22 H 6.905 0.020 1 487 55 55 GLN CA C 55.974 0.3 1 488 55 55 GLN CB C 29.811 0.3 1 489 55 55 GLN CG C 33.371 0.3 1 490 55 55 GLN N N 123.060 0.3 1 491 55 55 GLN NE2 N 113.206 0.3 1 492 56 56 HIS H H 8.631 0.020 1 493 56 56 HIS HA H 4.593 0.020 1 494 56 56 HIS HB2 H 3.155 0.020 1 495 56 56 HIS HB3 H 3.155 0.020 1 496 56 56 HIS CA C 60.206 0.3 1 497 56 56 HIS CB C 29.791 0.3 1 498 56 56 HIS N N 124.124 0.3 1 stop_ save_